4-methyl-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide

C16H14N4O4S — CID 3138335

IUPAC4-methyl-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H14N4O4S/c1-10-2-4-11(5-3-10)14(21)17-16(25)19-18-15(22)12-6-8-13(9-7-12)20(23)24/h2-9H,1H3,(H,18,22)(H2,17,19,21,25)
InChIKeyXPCCJJYMFOIYAW-UHFFFAOYSA-N
MW358.38 g/mol
LogP1.85
Rot. Bonds3

About 4-methyl-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide

4-methyl-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide (PubChem CID 3138335) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is 4-methyl-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide
PubChem CID3138335
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Name4-methyl-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H14N4O4S/c1-10-2-4-11(5-3-10)14(21)17-16(25)19-18-15(22)12-6-8-13(9-7-12)20(23)24/h2-9H,1H3,(H,18,22)(H2,17,19,21,25)
InChIKeyXPCCJJYMFOIYAW-UHFFFAOYSA-N
XLogP1.85
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,2-Bis(4-nitrobenzoyl)hydrazine
CID 3373596
4-Methyl-N-[N'-(3-nitro-benzoyl)-hydrazinocarbothioyl]-benzamide
CID 3138334
1-Benzyl-3-[(3-nitrobenzoyl)amino]thiourea
CID 3135471
N1-(3-methylphenyl)-2-(3-nitrobenzoyl)hydrazine-1-carbothioamide
CID 3792871
3-Nitrobenzoic acid 2-[[(4-fluorophenyl)amino]thioxomethyl]hydrazide
CID 4554856
N-({[(3-nitrophenyl)carbonylamino]amino}thioxomethyl)benzamide
CID 3132894
4-Bromo-N-[N'-(4-nitro-benzoyl)-hydrazinocarbothioyl]-benzamide
CID 3132901
N'-benzoyl-4-nitrobenzohydrazide
CID 3696545
1-(4-Nitrobenzoyl)semicarbazide
CID 3359712
N-[4-[(propanoylcarbamothioylamino)carbamoyl]phenyl]benzamide
CID 2206983
N-[4-[(3-methylbutanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide
CID 2964264
N-(4-{[2-(4-nitrobenzoyl)hydrazino]carbonyl}phenyl)propanamide
CID 3104597

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 4-methyl-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide (CID 3138335) is 4-methyl-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-methyl-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 4-methyl-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-methyl-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is XPCCJJYMFOIYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-10-2-4-11(5-3-10)14(21)17-16(25)19-18-15(22)12-6-8-13(9-7-12)20(23)24/h2-9H,1H3,(H,18,22)(H2,17,19,21,25).
What are the key properties of 4-methyl-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide?
4-methyl-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 358.38 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 3138335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).